Geometry & MOs

Info

ID:	132671
PubChem CID:	51398242
Reduced:	O2N5H10C14 (1)
Stoich.:	A2B5C10D14 (1)
Weight, g/mol:	303.123249
ΔH_f, kcal/mol:	77.49
Dipole, Da:	6.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.380039
Charge, e:	-1

Chem-info

IUPAC name:

(3S,4S,5S)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexen-1-olate

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(N=C1[O-])N=NC(=N2)/C=C/C3=CC=CC=C3

DOS

IR

Vibrations